SCS-C006314
Altertoxin XII
Pathway: Polyketides
Superclass: Naphthalenes
Class: Bisnaphthalenes
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Cladosporium sp. KFD33
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.3390/md18010067
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.4 Da
Threshold ≤ 500
ALogP
3.66
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H18O4
Molecular Weight:
322.3600 Da
SMILES:
O=C1CC[C@H](O)c2c([C@@H]3CC=Cc4c(O)cccc43)ccc(O)c21
InChIKey:
QQTFLEFUIYNIRR-WBMJQRKESA-N
InChI:
InChI=1S/C20H18O4/c21-15-6-2-4-11-12(3-1-5-13(11)15)14-7-8-17(23)20-18(24)10-9-16(22)19(14)20/h1-2,4-8,12,16,21-23H,3,9-10H2/t12-,16+/m1/s1
Calculated Properties
ALogP:
3.656 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006314
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Bisnaphthalenes
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antivirulence / Quorum sensing | MIC | quorum sensing system of Chromobacterium violaceum CV026 | 20.0 μg/well | 10.3390/md18010067 Marine Drugs |